(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C17H20FNO3S — CID 99796579

IUPAC(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NCc1ccc(-c2ccc(F)cc2C)o1)C(=O)O
InChIInChI=1S/C17H20FNO3S/c1-11-9-12(18)3-5-14(11)16-6-4-13(22-16)10-19-15(17(20)21)7-8-23-2/h3-6,9,15,19H,7-8,10H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyHABFBAQZJNRXCX-OAHLLOKOSA-N
MW337.42 g/mol
LogP3.69
Rot. Bonds8

About (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 99796579) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID99796579
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Name(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NCc1ccc(-c2ccc(F)cc2C)o1)C(=O)O
InChIInChI=1S/C17H20FNO3S/c1-11-9-12(18)3-5-14(11)16-6-4-13(22-16)10-19-15(17(20)21)7-8-23-2/h3-6,9,15,19H,7-8,10H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyHABFBAQZJNRXCX-OAHLLOKOSA-N
XLogP3.69
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528016
(2S)-2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124815
1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-3-methylbutan-2-ol
CID 119134619
5-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylpentan-2-ol
CID 111448827
N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]cyclopropanamine
CID 43624821
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
[2-[[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]methyl]phenyl]methanol
CID 111382379
N-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-4-methylsulfinylaniline
CID 119033407
2-[[2-(2-chloro-4-fluorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225689
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 5002910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 99796579) is (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NCc1ccc(-c2ccc(F)cc2C)o1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HABFBAQZJNRXCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-11-9-12(18)3-5-14(11)16-6-4-13(22-16)10-19-15(17(20)21)7-8-23-2/h3-6,9,15,19H,7-8,10H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 99796579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).